NPs Basic Information

Name
Chloroxylenol
Molecular Formula C8H9ClO
IUPAC Name*
4-chloro-3,5-dimethylphenol
SMILES
CC1=CC(=CC(=C1Cl)C)O
InChI
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChIKey
OSDLLIBGSJNGJE-UHFFFAOYSA-N
Synonyms
chloroxylenol; 4-Chloro-3,5-dimethylphenol; 88-04-0; Dettol; 4-Chloro-3,5-xylenol; PCMX; p-Chloro-m-xylenol; Benzytol; 2-Chloro-m-xylenol; 4-Chloro-m-xylenol; Phenol, 4-chloro-3,5-dimethyl-; Ottasept; Desson; Espadol; Chloro-xylenol; parachlorometaxylenol; Ottasept Extra; Husept Extra; p-Chloro-3,5-xylenol; Willenol V; 3,5-Dimethyl-4-chlorophenol; Septiderm-Hydrochloride; Chloroxylenolum; Cloroxilenol; 2-Chloro-5-hydroxy-m-xylene; Dettol, liquid antiseptic; Nipacide MX; Parametaxylenol; RBA 777; 2-Chloro-5-hydroxy-1,3-dimethylbenzene; 4-Chloro-1-hydroxy-3,5-dimethylbenzene; 3,5-Xylenol, 4-chloro-; NSC 4971; Parachlorometoxylenol; 4-chloro-3,5-dimethyl-phenol; NSC-4971; 4-Chloro-3, 5-xylenol; Chlorxylenolum; CHEBI:34393; NSC4971; 0F32U78V2Q; 4-Chloro-3,5-dimethylphenol;PCMX; NCGC00094614-03; Clorossilenolo; DSSTox_CID_12316; DSSTox_RID_78913; DSSTox_GSID_32316; Caswell No. 218; Clorossilenolo [DCIT]; Vionexus; CAS-88-04-0; Cloroxilenol [INN-Spanish]; Camel (pesticide); Chloroxylenolum [INN-Latin]; HSDB 7427; EINECS 201-793-8; EPA Pesticide Chemical Code 086801; BRN 1862539; Ayrtol; UNII-0F32U78V2Q; AI3-08632; 5-dimethylphenol; Nipacide PX; Chloroxylenol(USAN; Chloroxylenol [USAN:USP:INN:BAN]; Chloroxylenol-[d6]; Spectrum_000138; 3, 4-chloro-; m-Xylenol, 4-chloro-; Para-chloro-meta-xylenol; Spectrum2_000136; Spectrum3_000344; Spectrum4_000281; Spectrum5_000713; Chloroxylenol (USP/INN); CHLOROXYLENOL [II]; CHLOROXYLENOL [MI]; CHLOROXYLENOL [INN]; 4-chloro-3,5dimethylphenol; CHLOROXYLENOL [HSDB]; CHLOROXYLENOL [INCI]; CHLOROXYLENOL [USAN]; SCHEMBL34163; BSPBio_002007; CHLOROXYLENOL [VANDF]; KBioGR_000802; KBioSS_000598; p-Chloro-3,5-dimethylphenol; MLS000028592; BIDD:ER0218; CHLOROXYLENOL [MART.]; DivK1c_000801; SPECTRUM1500182; SPBio_000212; WLN: QR DG C1 E1; CHLOROXYLENOL [USP-RS]; CHLOROXYLENOL [WHO-DD]; 3, 5-Dimethyl-4-chlorophenol; CHEMBL398440; ZINC1132; DTXSID0032316; HMS502I03; KBio1_000801; KBio2_000598; KBio2_003166; KBio2_005734; KBio3_001227; NINDS_000801; HMS1920K19; HMS2091C22; HMS2233N06; HMS3369I18; Para Chloro Meta Xylenol (PCMX); Pharmakon1600-01500182; 4-Chloro-3,5-dimethylphenol purum; HY-B1414; PARACHLOROMETOXYLENOL [VANDF]; Tox21_111305; Tox21_302047; AC-265; CCG-38943; CHLOROXYLENOL [USP MONOGRAPH]; MFCD00002324; NSC756683; s4518; STL183324; 4-Chloro-3,5-dimethylphenol, 99%; AKOS009159132; Tox21_111305_1; CS-4912; DB11121; NSC-756683; IDI1_000801; NCGC00094614-01; NCGC00094614-02; NCGC00094614-04; NCGC00094614-06; NCGC00094614-07; NCGC00255257-01; LS-13415; SMR000059157; SBI-0051310.P003; DB-028803; FT-0618059; EN300-39884; A16004; D03473; AB00051942_07; A842444; Q426460; SR-01000778359; SR-01000778359-2; 4-Chloro-3,5-dimethylphenol, purum, >=98.0% (T); 4-Chloro-3,5-xylenol, 4-Chloro-sym-m-xylenol, PCMX; BRD-K17223896-001-02-7; BRD-K17223896-001-06-8; F0001-2183; Z405702410; Chloroxylenol, British Pharmacopoeia (BP) Reference Standard; Chloroxylenol, United States Pharmacopeia (USP) Reference Standard; Chloroxylenol, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 88-04-0
PubChem CID 2723
ChEMBL ID CHEMBL398440
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Cresols
          • Direct Parent: Meta cresols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 156.61 ALogp: 2.0
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.61

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.456 MDCK Permeability: 0.00002400
Pgp-inhibitor: 0.001 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.911
30% Bioavailability (F30%): 0.883

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.884 Plasma Protein Binding (PPB): 93.25%
Volume Distribution (VD): 1.207 Fu: 7.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.963 CYP1A2-substrate: 0.938
CYP2C19-inhibitor: 0.866 CYP2C19-substrate: 0.542
CYP2C9-inhibitor: 0.304 CYP2C9-substrate: 0.921
CYP2D6-inhibitor: 0.708 CYP2D6-substrate: 0.895
CYP3A4-inhibitor: 0.509 CYP3A4-substrate: 0.317

ADMET: Excretion

Clearance (CL): 12.322 Half-life (T1/2): 0.771

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.092
Drug-inuced Liver Injury (DILI): 0.2 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.052 Maximum Recommended Daily Dose: 0.896
Skin Sensitization: 0.674 Carcinogencity: 0.37
Eye Corrosion: 0.971 Eye Irritation: 0.993
Respiratory Toxicity: 0.796
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002285 0.415 D07EXH 0.282
ENC001026 0.410 D0H2ZW 0.261
ENC000729 0.395 D06GIP 0.250
ENC001617 0.391 D02UFG 0.245
ENC005178 0.391 D0N0OU 0.238
ENC005704 0.390 D0M8RC 0.236
ENC000674 0.390 D0Y4DY 0.230
ENC000614 0.389 D0X5NX 0.228
ENC004013 0.378 D0X0RI 0.220
ENC002405 0.377 D0FA2O 0.217
*Note: the compound similarity was calculated by RDKIT.